1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea

C18H35N3O2S2 — CID 155048814

IUPAC1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
SMILESCCCCNCCSSCOCCCCNC(=O)NCC#CC(C)C
InChIInChI=1S/C18H35N3O2S2/c1-4-5-10-19-13-15-24-25-16-23-14-7-6-11-20-18(22)21-12-8-9-17(2)3/h17,19H,4-7,10-16H2,1-3H3,(H2,20,21,22)
InChIKeyKHASKKBRZCCDQK-UHFFFAOYSA-N
MW389.63 g/mol
LogP3.47
Rot. Bonds15

About 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea

1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea (PubChem CID 155048814) has the molecular formula C18H35N3O2S2 and a molecular weight of 389.63 g/mol. Its IUPAC name is 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea.

Molecular Properties

Compound Name1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
PubChem CID155048814
Molecular FormulaC18H35N3O2S2
Molecular Weight389.63 g/mol
Exact Mass389.22
IUPAC Name1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
SMILESCCCCNCCSSCOCCCCNC(=O)NCC#CC(C)C
InChIInChI=1S/C18H35N3O2S2/c1-4-5-10-19-13-15-24-25-16-23-14-7-6-11-20-18(22)21-12-8-9-17(2)3/h17,19H,4-7,10-16H2,1-3H3,(H2,20,21,22)
InChIKeyKHASKKBRZCCDQK-UHFFFAOYSA-N
XLogP3.47
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea with MolForge

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Related Compounds

1-[3-[3-(butylamino)propoxy]propyl]-3-ethylurea
CID 22381487
1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
CID 153366133
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one
CID 139445208
1-butyl-3-(2-ethoxyethyl)urea
CID 115583017
1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
CID 167732095
1-[3-(butylamino)propyl]-3-ethylurea
CID 22381484
6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
CID 153336667
1-butyl-3-octylurea
CID 17269600
1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
CID 103082291
2-methyl-N-(2-pentoxyethyl)butanamide
CID 170952196
2-(butylcarbamoylamino)ethyl 2-methylpropanoate
CID 176996769

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea?
The IUPAC name of 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea (CID 155048814) is 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea.
What is the SMILES notation for 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea?
The canonical SMILES for 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea is CCCCNCCSSCOCCCCNC(=O)NCC#CC(C)C.
What is the InChIKey of 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea?
The InChIKey is KHASKKBRZCCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2S2/c1-4-5-10-19-13-15-24-25-16-23-14-7-6-11-20-18(22)21-12-8-9-17(2)3/h17,19H,4-7,10-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea?
1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea has a molecular weight of 389.63 g/mol, XLogP of 3.47, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea is sourced from PubChem (CID 155048814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).